Author Topic: How to extract and feed the real space TB Hamiltonian in ATK-SE calculation  (Read 176 times)

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Offline whumaple

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Dear  Quantumwise experts:

I want to extract the real space Hamiltonian and Overlap matrices when performing ATK-SE calculation.

I tried to use the build-in fuction named calculateHamiltonianAndOverlap() but could only get the fourier transformed Hamiltonian,i.e,H(k) at a certain k point. What I want are the H(R) matrices , where R is relative to the central cell.

As I konw, the real space Hamiltonian matrices are parametrized by selecting the built-in parameter sets in GUI. But I want to konw the concrete values in these matrices so I can be aware of the on-site energy and off-site hopping between the orbits of the system being computed.

Also, I want to konw if I can feed the real space Tight-Binding Hamiltonian constructed by myself to ATK and use them for the following calculation. Any documentations or scripts?

Best wishes
   

Offline whumaple

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Can anybody help?

Offline gpenazzi

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Hi,
there is no method to get the whole real space Hamiltonian. The closest you can do is to effectively zero out the fourier transform components  by repeating the configuration and extracting H, S in Gamma. Then you can access via Python the individual blocks of the output matrices and evaluate the onsite and hopping matrix elements.
And no, you can't really feed an external real space Hamiltonian, that's an internal quantity which can't be easily exposed or overriden.
« Last Edit: July 12, 2019, 15:20 by Petr Khomyakov »